2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol

C6H7F3N2OS2 — CID 114449829

IUPAC2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
SMILESCC(CO)Sc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2OS2/c1-3(2-12)13-5-11-10-4(14-5)6(7,8)9/h3,12H,2H2,1H3
InChIKeyAGZFXFYZICVAGA-UHFFFAOYSA-N
MW244.26 g/mol
LogP2.03
Rot. Bonds3

About 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol

2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol (PubChem CID 114449829) has the molecular formula C6H7F3N2OS2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
PubChem CID114449829
Molecular FormulaC6H7F3N2OS2
Molecular Weight244.26 g/mol
Exact Mass244.00
IUPAC Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
SMILESCC(CO)Sc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2OS2/c1-3(2-12)13-5-11-10-4(14-5)6(7,8)9/h3,12H,2H2,1H3
InChIKeyAGZFXFYZICVAGA-UHFFFAOYSA-N
XLogP2.03
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The IUPAC name of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol (CID 114449829) is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol is CC(CO)Sc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The InChIKey is AGZFXFYZICVAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2OS2/c1-3(2-12)13-5-11-10-4(14-5)6(7,8)9/h3,12H,2H2,1H3.
What are the key properties of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol has a molecular weight of 244.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 114449829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).